N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide

C21H27N2O3S+ — CID 11920575

IUPACN-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1Cc2ccccc2[C@@H]1[NH+]1CCCC[C@@H]1CO)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c24-15-17-9-6-7-13-23(17)21-19-12-5-4-8-16(19)14-20(21)22-27(25,26)18-10-2-1-3-11-18/h1-5,8,10-12,17,20-22,24H,6-7,9,13-15H2/p+1/t17-,20+,21+/m1/s1
InChIKeyRQSBRAOCDOFUKH-QMMLZNLJSA-O
MW387.53 g/mol
LogP1.06
Rot. Bonds5

About N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide

N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide (PubChem CID 11920575) has the molecular formula C21H27N2O3S+ and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
PubChem CID11920575
Molecular FormulaC21H27N2O3S+
Molecular Weight387.53 g/mol
Exact Mass387.17
IUPAC NameN-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1Cc2ccccc2[C@@H]1[NH+]1CCCC[C@@H]1CO)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c24-15-17-9-6-7-13-23(17)21-19-12-5-4-8-16(19)14-20(21)22-27(25,26)18-10-2-1-3-11-18/h1-5,8,10-12,17,20-22,24H,6-7,9,13-15H2/p+1/t17-,20+,21+/m1/s1
InChIKeyRQSBRAOCDOFUKH-QMMLZNLJSA-O
XLogP1.06
TPSA70.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2R)-1-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 11920578
N-[(1S,2R)-1-(4-methylpiperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 8025258
N-[(1S,2S)-1-(4-benzoylpiperazin-1-yl)-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 32741505
ethyl 4-[(1R,2S)-2-(benzenesulfonamido)-2,3-dihydro-1H-inden-1-yl]piperazine-1-carboxylate
CID 32741528
N-[2-(chloromethyl)cyclohexyl]benzenesulfonamide
CID 114179811
N-[(1R,2R)-1-[(3-chlorophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide
CID 98940798
N-[(1R,2R)-1-chloro-2,3-dihydro-1H-inden-2-yl]-4-methylbenzenesulfonamide
CID 11558812
N-(2-bromocyclopentyl)benzenesulfonamide
CID 18999501
N-(2,3-dimethylcyclopentyl)benzenesulfonamide
CID 64923273
N-[3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]benzenesulfonamide
CID 14391833
[2-(benzenesulfonamido)cyclohexyl]-dimethylazanium
CID 4243978
N-[2-(4-methylpiperazin-1-yl)cyclohexyl]benzenesulfonamide
CID 23604938

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide?
The IUPAC name of N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide (CID 11920575) is N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide is O=S(=O)(N[C@H]1Cc2ccccc2[C@@H]1[NH+]1CCCC[C@@H]1CO)c1ccccc1.
What is the InChIKey of N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide?
The InChIKey is RQSBRAOCDOFUKH-QMMLZNLJSA-O. The full InChI is InChI=1S/C21H26N2O3S/c24-15-17-9-6-7-13-23(17)21-19-12-5-4-8-16(19)14-20(21)22-27(25,26)18-10-2-1-3-11-18/h1-5,8,10-12,17,20-22,24H,6-7,9,13-15H2/p+1/t17-,20+,21+/m1/s1.
What are the key properties of N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide?
N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide has a molecular weight of 387.53 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-ium-1-yl]-2,3-dihydro-1H-inden-2-yl]benzenesulfonamide is sourced from PubChem (CID 11920575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).